3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C27H24Cl2N4O2S — CID 18376555

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C27H24Cl2N4O2S/c1-32-12-14-33(15-13-32)19-10-11-22(21(16-19)26(34)30-18-8-6-17(28)7-9-18)31-27(35)25-24(29)20-4-2-3-5-23(20)36-25/h2-11,16H,12-15H2,1H3,(H,30,34)(H,31,35)
InChIKeyBHWYCHMTRSNAIB-UHFFFAOYSA-N
MW539.49 g/mol
LogP6.46
Rot. Bonds5

About 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376555) has the molecular formula C27H24Cl2N4O2S and a molecular weight of 539.49 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376555
Molecular FormulaC27H24Cl2N4O2S
Molecular Weight539.49 g/mol
Exact Mass538.10
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C27H24Cl2N4O2S/c1-32-12-14-33(15-13-32)19-10-11-22(21(16-19)26(34)30-18-8-6-17(28)7-9-18)31-27(35)25-24(29)20-4-2-3-5-23(20)36-25/h2-11,16H,12-15H2,1H3,(H,30,34)(H,31,35)
InChIKeyBHWYCHMTRSNAIB-UHFFFAOYSA-N
XLogP6.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 18376555) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BHWYCHMTRSNAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2S/c1-32-12-14-33(15-13-32)19-10-11-22(21(16-19)26(34)30-18-8-6-17(28)7-9-18)31-27(35)25-24(29)20-4-2-3-5-23(20)36-25/h2-11,16H,12-15H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).